3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid

C31H32F3N3O6 — CID 66655726

IUPAC3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(=O)N2CCCC2c2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N3O4.C2HF3O2/c1-35-26-11-9-22(17-27(26)36-2)29(34)32-14-4-7-25(32)20-5-3-6-21(15-20)28(33)31-24-10-8-19-12-13-30-18-23(19)16-24;3-2(4,5)1(6)7/h3,5-6,8-11,15-17,25,30H,4,7,12-14,18H2,1-2H3,(H,31,33);(H,6,7)
InChIKeyPCWRKPABCQSLJB-UHFFFAOYSA-N
MW599.61 g/mol
LogP5.21
Rot. Bonds6

About 3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid

3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 66655726) has the molecular formula C31H32F3N3O6 and a molecular weight of 599.61 g/mol. Its IUPAC name is 3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID66655726
Molecular FormulaC31H32F3N3O6
Molecular Weight599.61 g/mol
Exact Mass599.22
IUPAC Name3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(=O)N2CCCC2c2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N3O4.C2HF3O2/c1-35-26-11-9-22(17-27(26)36-2)29(34)32-14-4-7-25(32)20-5-3-6-21(15-20)28(33)31-24-10-8-19-12-13-30-18-23(19)16-24;3-2(4,5)1(6)7/h3,5-6,8-11,15-17,25,30H,4,7,12-14,18H2,1-2H3,(H,31,33);(H,6,7)
InChIKeyPCWRKPABCQSLJB-UHFFFAOYSA-N
XLogP5.21
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.61
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid (CID 66655726) is 3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid is COc1ccc(C(=O)N2CCCC2c2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is PCWRKPABCQSLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4.C2HF3O2/c1-35-26-11-9-22(17-27(26)36-2)29(34)32-14-4-7-25(32)20-5-3-6-21(15-20)28(33)31-24-10-8-19-12-13-30-18-23(19)16-24;3-2(4,5)1(6)7/h3,5-6,8-11,15-17,25,30H,4,7,12-14,18H2,1-2H3,(H,31,33);(H,6,7).
What are the key properties of 3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid?
3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 599.61 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66655726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).